Wall clock time and date at job start Thu Jan 16 2020 20:02:39 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300033761489.mol2 43 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. C 16 H 16 N 4 O 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 103.616849 kcal Electronic energy + Delta-G solvation = -34266.214892 eV Core-core repulsion = 29383.344344 eV Total energy + Delta-G solvation = -4882.870548 eV Dipole moment from CM2 point charges = 20.04988 debye Charge on system = -1 No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 8.03 seconds In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 C -0.14 -1.07 8.86 37.16 0.33 -0.74 16 2 C -0.11 -0.90 3.53 -88.21 -0.31 -1.21 16 3 H 0.10 0.69 8.14 -51.93 -0.42 0.27 16 4 C 0.11 1.00 6.35 -2.27 -0.01 0.99 16 5 N -0.61 -6.70 3.33 -174.54 -0.58 -7.28 16 6 C 0.58 7.15 7.81 -12.33 -0.10 7.05 16 7 O -0.53 -7.47 16.67 5.32 0.09 -7.38 16 8 C -0.10 -1.18 5.87 -104.97 -0.62 -1.80 16 9 C -0.05 -0.44 9.59 -39.09 -0.37 -0.82 16 10 C -0.11 -0.96 10.02 -39.68 -0.40 -1.35 16 11 C -0.06 -0.74 6.31 -104.22 -0.66 -1.39 16 12 C 0.24 3.70 10.26 -38.85 -0.40 3.30 16 13 C -0.14 -1.77 8.63 -38.93 -0.34 -2.11 16 14 O -0.59 -13.46 18.54 -56.57 -1.05 -14.51 16 15 O -0.50 -10.31 15.05 -56.57 -0.85 -11.16 16 16 C 0.10 1.38 7.74 35.94 0.28 1.66 16 17 C 0.07 0.79 4.62 -3.07 -0.01 0.77 16 18 C 0.14 1.65 3.04 -66.10 -0.20 1.45 16 19 H 0.12 1.48 7.62 -51.93 -0.40 1.08 16 20 N -0.72 -10.52 4.51 -53.08 -0.24 -10.76 16 21 C 0.60 12.53 7.81 -12.48 -0.10 12.43 16 22 O -0.49 -12.12 15.41 -13.01 -0.20 -12.32 16 23 C -0.03 -0.60 6.69 -83.92 -0.56 -1.16 16 24 N -0.51 -9.76 10.83 24.02 0.26 -9.50 16 25 S 0.47 8.74 24.20 -107.50 -2.60 6.14 16 26 N -0.58 -14.41 12.18 28.50 0.35 -14.06 16 27 C 0.37 10.27 8.19 -17.48 -0.14 10.13 16 28 O -0.58 -19.16 17.64 -37.36 -0.66 -19.82 16 29 H 0.07 0.57 8.14 -51.93 -0.42 0.15 16 30 H 0.06 0.38 8.14 -51.93 -0.42 -0.04 16 31 H 0.06 0.52 6.44 -51.93 -0.33 0.19 16 32 H 0.09 0.74 8.09 -51.93 -0.42 0.32 16 33 H 0.08 0.70 8.00 -51.93 -0.42 0.29 16 34 H 0.16 1.17 7.66 -52.48 -0.40 0.77 16 35 H 0.16 0.77 8.06 -52.48 -0.42 0.35 16 36 H 0.19 2.61 2.79 -56.66 -0.16 2.45 16 37 H 0.34 6.90 9.30 45.56 0.42 7.32 16 38 H 0.06 0.75 8.14 -51.93 -0.42 0.33 16 39 H 0.06 0.72 8.14 -51.93 -0.42 0.30 16 40 H 0.09 1.01 6.68 -51.93 -0.35 0.67 16 41 H 0.09 1.28 6.69 -51.93 -0.35 0.93 16 42 H 0.41 5.33 6.50 -40.82 -0.27 5.07 16 LS Contribution 372.20 15.07 5.61 5.61 Total: -1.00 -38.72 372.20 -8.69 -47.41 The number of atoms in the molecule is 42 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 151.030 kcal (2) G-P(sol) polarization free energy of solvation -38.725 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 112.305 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.689 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.413 kcal (6) G-S(sol) free energy of system = (1) + (5) 103.617 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300033761489.mol2 43 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1409 C 1.529982 1 0.000000 0 0.000000 0 1 0 0 -0.1096 H 1.089979 1 110.915512 1 0.000000 0 2 1 0 0.1028 C 1.553900 1 111.188048 1 -124.064378 1 2 1 3 0.1095 N 1.474245 1 104.875152 1 -155.017419 1 4 2 1 -0.6072 C 1.347728 1 125.648560 1 -155.828244 1 5 4 2 0.5850 O 1.215555 1 119.997398 1 -5.162002 1 6 5 4 -0.5265 C 1.478549 1 119.999900 1 174.837696 1 6 5 4 -0.1042 C 1.397209 1 120.127791 1 -172.258443 1 8 6 5 -0.0489 C 1.380609 1 120.231365 1 179.737630 1 9 8 6 -0.1138 C 1.381336 1 120.271186 1 0.523360 1 10 9 8 -0.0603 C 1.396035 1 119.890023 1 -0.242386 1 11 10 9 0.2428 C 1.388319 1 120.259384 1 -0.025623 1 12 11 10 -0.1361 Xx 1.570616 1 106.896381 1 179.974377 1 12 11 10 O 1.419990 1 126.475891 1 179.974377 1 14 12 11 -0.5882 O 1.420893 1 107.049329 1 0.025623 1 14 12 11 -0.5007 C 1.426475 1 108.817842 1 -0.025623 1 16 14 12 0.0972 C 1.470197 1 108.699977 1 24.132057 1 5 4 2 0.0664 C 1.543181 1 107.273881 1 -1.057677 1 18 5 4 0.1403 H 1.090053 1 110.718342 1 -140.739952 1 19 18 5 0.1179 N 1.464994 1 110.721423 1 96.169244 1 19 18 5 -0.7178 C 1.347803 1 120.002223 1 88.837195 1 21 19 18 0.6011 O 1.216028 1 119.996472 1 0.025623 1 22 21 19 -0.4894 C 1.475058 1 120.000691 1 -179.726968 1 22 21 19 -0.0261 N 1.311732 1 122.582105 1 -0.554644 1 24 22 21 -0.5068 S 1.561958 1 108.934307 1 179.846710 1 25 24 22 0.4716 N 1.693362 1 97.402726 1 0.356763 1 26 25 24 -0.5751 C 1.309274 1 106.298810 1 -0.207872 1 27 26 25 0.3730 O 1.357871 1 123.738674 1 180.025623 1 28 27 26 -0.5849 H 1.090005 1 109.470151 1 -63.896841 1 1 2 3 0.0677 H 1.090025 1 109.471919 1 56.098897 1 1 2 3 0.0635 H 1.089966 1 109.476366 1 176.104688 1 1 2 3 0.0624 H 1.090031 1 110.338839 1 86.133487 1 4 2 1 0.0865 H 1.089999 1 110.443307 1 -36.115039 1 4 2 1 0.0759 H 1.080116 1 119.882658 1 0.025623 1 9 8 6 0.1584 H 1.080052 1 119.865212 1 -179.719610 1 10 9 8 0.1627 H 1.079986 1 120.200778 1 179.974377 1 13 12 11 0.1949 H 0.966969 1 113.997659 1 180.025623 1 15 14 12 0.3448 H 1.090038 1 109.497248 1 -119.988716 1 17 16 14 0.0607 H 1.089972 1 109.464850 1 119.971522 1 17 16 14 0.0598 H 1.090023 1 109.882903 1 -120.482054 1 18 5 4 0.0940 H 1.090047 1 110.009017 1 118.436569 1 18 5 4 0.0913 H 0.969940 1 120.002174 1 -91.155339 1 21 19 18 0.4063 0 0.000000 0 0.000000 0 0.000000 0 0 0 0